[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C17H12F3N3O2 — CID 97233090

IUPAC[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESO=C(O[C@H]1CCc2ccc(F)cc21)c1ccc2nnc(C(F)F)n2c1
InChIInChI=1S/C17H12F3N3O2/c18-11-4-1-9-2-5-13(12(9)7-11)25-17(24)10-3-6-14-21-22-16(15(19)20)23(14)8-10/h1,3-4,6-8,13,15H,2,5H2/t13-/m0/s1
InChIKeyZJHKBXFBIBSTOR-ZDUSSCGKSA-N
MW347.30 g/mol
LogP3.65
Rot. Bonds3

About [(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 97233090) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is [(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Name[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID97233090
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESO=C(O[C@H]1CCc2ccc(F)cc21)c1ccc2nnc(C(F)F)n2c1
InChIInChI=1S/C17H12F3N3O2/c18-11-4-1-9-2-5-13(12(9)7-11)25-17(24)10-3-6-14-21-22-16(15(19)20)23(14)8-10/h1,3-4,6-8,13,15H,2,5H2/t13-/m0/s1
InChIKeyZJHKBXFBIBSTOR-ZDUSSCGKSA-N
XLogP3.65
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of [(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 97233090) is [(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for [(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for [(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is O=C(O[C@H]1CCc2ccc(F)cc21)c1ccc2nnc(C(F)F)n2c1.
What is the InChIKey of [(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is ZJHKBXFBIBSTOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-11-4-1-9-2-5-13(12(9)7-11)25-17(24)10-3-6-14-21-22-16(15(19)20)23(14)8-10/h1,3-4,6-8,13,15H,2,5H2/t13-/m0/s1.
What are the key properties of [(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 347.30 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl] 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 97233090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).